User contributions for Sf3014

5 June 2020

• 22:0522:05, 5 June 2020 diff hist +626 MRD:01512921 →Exercise 2 current
• 21:5321:53, 5 June 2020 diff hist +327 MRD:01512921 →Exercise 2
• 21:4621:46, 5 June 2020 diff hist +676 MRD:01512921 →Exercise 2
• 21:3021:30, 5 June 2020 diff hist +220 MRD:01512921 →Exercise 1
• 21:2221:22, 5 June 2020 diff hist +872 MRD:01512921 →Exercise 1
• 21:0421:04, 5 June 2020 diff hist +651 MRD:01512921 →Exercise 1
• 20:5120:51, 5 June 2020 diff hist +432 MRD:01512921 →Exercise 1
• 20:4320:43, 5 June 2020 diff hist +349 MRD:01512921 →Exercise 1

3 June 2020

• 18:0318:03, 3 June 2020 diff hist −61 MRD:ZN 01510257 →Q10)Discuss how the distribution of energy between different modes (translation and vibration) affect the efficiency of the reaction, and how this is influenced by the position of the transition state current
• 18:0218:02, 3 June 2020 diff hist +130 MRD:ZN 01510257 →Q10)Discuss how the distribution of energy between different modes (translation and vibration) affect the efficiency of the reaction, and how this is influenced by the position of the transition state
• 17:5317:53, 3 June 2020 diff hist +212 MRD:ZN 01510257 →Q10)Discuss how the distribution of energy between different modes (translation and vibration) affect the efficiency of the reaction, and how this is influenced by the position of the transition state
• 17:4817:48, 3 June 2020 diff hist +215 MRD:ZN 01510257 →Q9)In light of the fact that energy is conserved, discuss the mechanism of release of the reaction energy. Explain how this could be confirmed experimentally.
• 17:4517:45, 3 June 2020 diff hist +31 MRD:ZN 01510257 →Q8) Report the activation energy for both reactions.
• 17:4317:43, 3 June 2020 diff hist +447 MRD:ZN 01510257 →Q8) Report the activation energy for both reactions.
• 17:3117:31, 3 June 2020 diff hist +156 MRD:ZN 01510257 →Q7) Locate the approximate position of the transition state.
• 17:2717:27, 3 June 2020 diff hist +269 MRD:ZN 01510257 →Q6) By inspecting the potential energy surfaces, classify the F + H2 and H + HF reactions according to their energetics (endothermic or exothermic). How does this relate to the bond strength of the chemical species involved?
• 17:2217:22, 3 June 2020 diff hist +193 MRD:ZN 01510257 →Q5) Given the results you have obtained, how will Transition State Theory predictions for reaction rate values compare with experimental values?
• 17:1917:19, 3 June 2020 diff hist +302 MRD:ZN 01510257 →Q4) Complete the table above by adding the total energy, whether the trajectory is reactive or unreactive, and provide a plot of the trajectory and a small description for what happens along the trajectory. What can you conclude from the table?
• 17:0917:09, 3 June 2020 diff hist +287 MRD:ZN 01510257 →Q3) Comment on how the mep and the trajectory you just calculated differ.
• 17:0217:02, 3 June 2020 diff hist +372 MRD:ZN 01510257 →Q2) Report your best estimate of the transition state position (rts) and explain your reasoning illustrating it with a “Internuclear Distances vs Time” plot for a relevant trajectory.
• 16:5316:53, 3 June 2020 diff hist +226 MRD:ZN 01510257 →Q1) On a potential energy surface diagram, how is the transition state mathematically defined? How can the transition state be identified, and how can it be distinguished from a local minimum of the potential energy surface?

2 June 2020

• 10:5510:55, 2 June 2020 diff hist +255 MRD:Callon →Question 7 current
• 10:5110:51, 2 June 2020 diff hist +145 MRD:Callon →Question 6
• 10:4610:46, 2 June 2020 diff hist +228 MRD:Callon →Question 5
• 10:4110:41, 2 June 2020 diff hist +267 MRD:Callon →Question 4
• 10:3510:35, 2 June 2020 diff hist +416 MRD:Callon →Question 3
• 10:2710:27, 2 June 2020 diff hist +195 MRD:Callon →Question 2
• 10:2110:21, 2 June 2020 diff hist +370 MRD:Callon →Question 2
• 10:1510:15, 2 June 2020 diff hist +363 MRD:Callon →Question 1
• 10:0710:07, 2 June 2020 diff hist +384 MRD:Callon →Question 6

1 June 2020

• 23:0823:08, 1 June 2020 diff hist +397 MRD:Callon →Question 7
• 22:5122:51, 1 June 2020 diff hist +55 MRD:Callon →Question 3
• 22:4822:48, 1 June 2020 diff hist +76 MRD:Callon →Question 3
• 22:4422:44, 1 June 2020 diff hist +492 MRD:Callon →Question 2
• 22:3722:37, 1 June 2020 diff hist +345 MRD:Callon →Question 1
• 20:4520:45, 1 June 2020 diff hist +159 MRD:Ms12218 →Polanyi's Empirical Rules current
• 20:4120:41, 1 June 2020 diff hist +207 MRD:Ms12218 →Mechanism for the release of reaction energy for: F + H2 → HF + H
• 20:3520:35, 1 June 2020 diff hist +157 MRD:Ms12218 →Activation Energies
• 20:3320:33, 1 June 2020 diff hist +361 MRD:Ms12218 →Transition State
• 20:2720:27, 1 June 2020 diff hist +327 MRD:Ms12218 →PES Inspection
• 20:2320:23, 1 June 2020 diff hist +130 MRD:Ms12218 →Transition State Theory
• 20:2220:22, 1 June 2020 diff hist −35 MRD:WS4718 →Exercise 1: H2 + H current
• 20:1420:14, 1 June 2020 diff hist +455 MRD:Ms12218 →Reactive and Unreactive Trajectories
• 20:0320:03, 1 June 2020 diff hist +341 MRD:Ms12218 →Trajectories from r1 = rts + 1, r2 = rtsː The Reaction Path
• 19:5419:54, 1 June 2020 diff hist +134 MRD:Ms12218 →Trajectories from r1 = r2 : Locating the Transition State
• 19:5019:50, 1 June 2020 diff hist +368 MRD:Ms12218 →Dynamics from the transition state region
• 16:4916:49, 1 June 2020 diff hist +419 MRD:WS4718 →Reaction Dynamics
• 16:4016:40, 1 June 2020 diff hist +322 MRD:WS4718 →Reaction Dynamics
• 16:2416:24, 1 June 2020 diff hist +38 MRD:WS4718 →PES Inspection
• 16:2116:21, 1 June 2020 diff hist +246 MRD:WS4718 →PES Inspection